(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal

C14H14FNO3 — CID 177493952

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal
SMILESCC(C)C[C@](F)(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14FNO3/c1-9(2)7-14(15,8-17)16-12(18)10-5-3-4-6-11(10)13(16)19/h3-6,8-9H,7H2,1-2H3/t14-/m1/s1
InChIKeyYNAHHHMLGQKYHL-CQSZACIVSA-N
MW263.27 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal (PubChem CID 177493952) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal
PubChem CID177493952
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal
SMILESCC(C)C[C@](F)(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14FNO3/c1-9(2)7-14(15,8-17)16-12(18)10-5-3-4-6-11(10)13(16)19/h3-6,8-9H,7H2,1-2H3/t14-/m1/s1
InChIKeyYNAHHHMLGQKYHL-CQSZACIVSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal (CID 177493952) is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal is CC(C)C[C@](F)(C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal?
The InChIKey is YNAHHHMLGQKYHL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-9(2)7-14(15,8-17)16-12(18)10-5-3-4-6-11(10)13(16)19/h3-6,8-9H,7H2,1-2H3/t14-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal?
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal has a molecular weight of 263.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-methylpentanal is sourced from PubChem (CID 177493952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).